[gmx-users] charge

[pkmukher]

Hi,

  I wish to simulate a ligand-protein system..I have used
the prodrg server to create the .itp file for my ligand. I
have done gaussian charge calculation for my ligand using
the chelpg method. how should i incorporate the gaussian
charges into my .itp file. should i copy the charges for
heavyatoms and polar/aromatic hydrogens only or i have to
compensate for the charges calculated for the non polar/non
aromatic hydrogen atoms. waiting for your reply. Thanks so
much

Prasenjit Kumar Mukherjee
Graduate Student
Department of Medicinal Chemistry
School of Pharmacy
University of Mississippi
USA

Cell   - 662 380 0146
Office - 662 915 1286